2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-methylsulfonyloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone

C107H128N10O13S — CID 158641890

About 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-methylsulfonyloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone

2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-methylsulfonyloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (PubChem CID 158641890) has the molecular formula C107H128N10O13S and a molecular weight of 1794.32 g/mol. Its IUPAC name is 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-methylsulfonyloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-methylsulfonyloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
• PubChem CID: 158641890
• Molecular Formula: C107H128N10O13S
• Molecular Weight: 1794.32 g/mol
• Exact Mass: 1792.94
• IUPAC Name: 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-methylsulfonyloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
• SMILES: C#Cc1cnc(C(=O)Cc2ccc(C3(O)CCOCC3)nc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(O)C[C@@H](C)O[C@@H](C)C3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(O)C[C@@H](C)O[C@@H](C)C3)nc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(S(C)(=O)=O)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C28H34N2O3.C27H33N3O3.C27H32N2O4S.C25H29N3O3/c1-6-23-17-29-26(30-23)25(31)13-21-7-8-22(28(32)15-18(2)33-19(3)16-28)14-24(21)20-9-11-27(4,5)12-10-20;1-6-21-16-28-25(29-21)22(31)13-20-7-8-23(27(32)14-17(2)33-18(3)15-27)30-24(20)19-9-11-26(4,5)12-10-19;1-5-22-18-28-25(29-22)24(30)16-20-6-7-21(27(34(4,31)32)12-14-33-15-13-27)17-23(20)19-8-10-26(2,3)11-9-19;1-4-19-16-26-23(27-19)20(29)15-18-5-6-21(25(30)11-13-31-14-12-25)28-22(18)17-7-9-24(2,3)10-8-17/h1,7-9,14,17-19,32H,10-13,15-16H2,2-5H3,(H,29,30);1,7-9,16-18,32H,10-15H2,2-5H3,(H,28,29);1,6-8,17-18H,9-16H2,2-4H3,(H,28,29);1,5-7,16,30H,8-15H2,2-3H3,(H,26,27)/t18-,19+,28?;17-,18+,27?
• InChIKey: IAMISAARZYHCRB-OTDPISGFSA-N
• XLogP: 18.03
• TPSA: 340.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1794.32
LogP ≤ 5	18.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-methylsulfonyloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

The IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-methylsulfonyloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (CID 158641890) is 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-methylsulfonyloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.

What is the SMILES notation for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-methylsulfonyloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

The canonical SMILES for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-methylsulfonyloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is C#Cc1cnc(C(=O)Cc2ccc(C3(O)CCOCC3)nc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(O)C[C@@H](C)O[C@@H](C)C3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(O)C[C@@H](C)O[C@@H](C)C3)nc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(S(C)(=O)=O)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-methylsulfonyloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

The InChIKey is IAMISAARZYHCRB-OTDPISGFSA-N. The full InChI is InChI=1S/C28H34N2O3.C27H33N3O3.C27H32N2O4S.C25H29N3O3/c1-6-23-17-29-26(30-23)25(31)13-21-7-8-22(28(32)15-18(2)33-19(3)16-28)14-24(21)20-9-11-27(4,5)12-10-20;1-6-21-16-28-25(29-21)22(31)13-20-7-8-23(27(32)14-17(2)33-18(3)15-27)30-24(20)19-9-11-26(4,5)12-10-19;1-5-22-18-28-25(29-22)24(30)16-20-6-7-21(27(34(4,31)32)12-14-33-15-13-27)17-23(20)19-8-10-26(2,3)11-9-19;1-4-19-16-26-23(27-19)20(29)15-18-5-6-21(25(30)11-13-31-14-12-25)28-22(18)17-7-9-24(2,3)10-8-17/h1,7-9,14,17-19,32H,10-13,15-16H2,2-5H3,(H,29,30);1,7-9,16-18,32H,10-15H2,2-5H3,(H,28,29);1,6-8,17-18H,9-16H2,2-4H3,(H,28,29);1,5-7,16,30H,8-15H2,2-3H3,(H,26,27)/t18-,19+,28?;17-,18+,27?;;.

What are the key properties of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-methylsulfonyloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-methylsulfonyloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone has a molecular weight of 1794.32 g/mol, XLogP of 18.03, 21 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-methylsulfonyloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 158641890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).